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60979-25-1 molecular structure
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3-amino-4-methoxybenzonitrile

ChemBase ID: 88762
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
Nc1cc(ccc1OC)C#N
Canonical SMILES:
N#Cc1ccc(c(c1)N)OC
InChI:
InChI=1S/C8H8N2O/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,10H2,1H3
InChIKey:
MAYBZGKWHOVSAQ-UHFFFAOYSA-N

Cite this record

CBID:88762 http://www.chembase.cn/molecule-88762.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-4-methoxybenzonitrile
IUPAC Traditional name
3-amino-4-methoxybenzonitrile
Synonyms
5-Cyano-2-methoxyaniline
2-Amino-4-cyanoanisole
3-Amino-4-methoxybenzonitrile
CAS Number
60979-25-1
MDL Number
MFCD09745274
PubChem SID
162075670
PubChem CID
22452557

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22452557 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.84205323  LogD (pH = 7.4) 0.84273607 
Log P 0.84274477  Molar Refractivity 42.9432 cm3
Polarizability 15.815913 Å3 Polar Surface Area 59.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74 - 76°C expand Show data source
Hydrophobicity(logP)
1.254 expand Show data source
Storage Warning
Toxic/Harmful/Keep Cold expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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